[tris(4-methoxyphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate

C29H21F15O6S2 — CID 139958793

IUPAC[tris(4-methoxyphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate
SMILESCOc1ccc(S(OS(=O)(=O)C2(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)F)C(F)(F)C2(F)F)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H21F15O6S2/c1-47-16-4-10-19(11-5-16)51(20-12-6-17(48-2)7-13-20,21-14-8-18(49-3)9-15-21)50-52(45,46)28(41)26(37,38)23(31,32)22(30,24(33,34)27(28,39)40)25(35,36)29(42,43)44/h4-15H,1-3H3
InChIKeyQNWLMAJKHBTTLE-UHFFFAOYSA-N
MW814.58 g/mol
LogP9.38
Rot. Bonds10

About [tris(4-methoxyphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate

[tris(4-methoxyphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate (PubChem CID 139958793) has the molecular formula C29H21F15O6S2 and a molecular weight of 814.58 g/mol. Its IUPAC name is [tris(4-methoxyphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate.

Molecular Properties

Compound Name[tris(4-methoxyphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate
PubChem CID139958793
Molecular FormulaC29H21F15O6S2
Molecular Weight814.58 g/mol
Exact Mass814.05
IUPAC Name[tris(4-methoxyphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate
SMILESCOc1ccc(S(OS(=O)(=O)C2(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)F)C(F)(F)C2(F)F)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H21F15O6S2/c1-47-16-4-10-19(11-5-16)51(20-12-6-17(48-2)7-13-20,21-14-8-18(49-3)9-15-21)50-52(45,46)28(41)26(37,38)23(31,32)22(30,24(33,34)27(28,39)40)25(35,36)29(42,43)44/h4-15H,1-3H3
InChIKeyQNWLMAJKHBTTLE-UHFFFAOYSA-N
XLogP9.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.58
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [tris(4-methoxyphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate with MolForge

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Related Compounds

3-(4-Methoxy-benzenesulfonyl)-4-phenyl-butane-1-thiol
CID 19366830
1-Methyl-4-[(4-phenoxyphenyl)sulfonyl]benzene
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1-(Trifluoromethylsulfonyl)-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]benzene
CID 9846486
3-(4-Methoxy-benzenesulfonyl)-3-phenyl-propane-1-thiol
CID 19366819
US9771320, Example 127
CID 118220718
(4-Methoxyphenyl)diphenylsulfonium triflate
CID 11619123
(4-Phenoxyphenyl)diphenylsulfonium triflate
CID 16213833
4-(Trifluoromethyl)phenyl 4-methoxyphenyl sulfoxide
CID 85808145
2-[4-[4-(Trifluoromethoxy)phenyl]sulfonylcyclohexylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 122188545
Bis[4-(4-fluorophenylsulfonyl)phenyl] ether
CID 20391979
Bis(4-methoxyphenyl)(phenyl)sulfonium trifluoromethanesulfonate
CID 23132938
1,2,4,5-Tetrafluoro-3,6-bis-(methoxy-4-phenylsulfonyl)benzene
CID 88914084

Frequently Asked Questions

What is the IUPAC name of [tris(4-methoxyphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate?
The IUPAC name of [tris(4-methoxyphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate (CID 139958793) is [tris(4-methoxyphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate.
What is the SMILES notation for [tris(4-methoxyphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate?
The canonical SMILES for [tris(4-methoxyphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate is COc1ccc(S(OS(=O)(=O)C2(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)F)C(F)(F)C2(F)F)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [tris(4-methoxyphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate?
The InChIKey is QNWLMAJKHBTTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F15O6S2/c1-47-16-4-10-19(11-5-16)51(20-12-6-17(48-2)7-13-20,21-14-8-18(49-3)9-15-21)50-52(45,46)28(41)26(37,38)23(31,32)22(30,24(33,34)27(28,39)40)25(35,36)29(42,43)44/h4-15H,1-3H3.
What are the key properties of [tris(4-methoxyphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate?
[tris(4-methoxyphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate has a molecular weight of 814.58 g/mol, XLogP of 9.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [tris(4-methoxyphenyl)-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate is sourced from PubChem (CID 139958793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).